MMsINC Database Search


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MMsINC code: MMs00009029

Type: Ionized
Formula: C₅H₁₃N₂O₂+

SMILES:

O=C([O-])C([NH3+])CCC[NH3+]

InChI:

InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2498 kcal/mol

Physical Properties
Molecular Weight: 133.171 g/mol	logS: 0.41569	SlogP: -3.6311	Reactive groups: 0

Topological Properties
Globularity: 0.0917866	Sterimol/B1: 2.7787	Sterimol/B2: 3.12265	Sterimol/B3: 3.16403
Sterimol/B4: 4.19357	Sterimol/L: 11.0911

Surface and Volume Properties
Accessible surface: 330.154	Positive charged surface: 260.55	Negative charged surface: 69.6046	Volume: 132.875
Hydrophobic surface: 107.353	Hydrophilic surface: 222.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00009028
ACROSORGANICS-ZINC01532530